N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 637410
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(C(=O)NCCOCc2ccc(Cl)cc2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-17-15-19-8-12(9-20-15)14(21)18-6-7-22-10-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: LUQOQJFMJYCSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5570617
• LogD (pH = 7.4): 1.5571568
• Log P: 1.5571582
• 摩尔折射率: 87.2981 cm^3
• 极化性: 32.073982 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7